3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 480597
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)noc(c1)C(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)5-16-18-7-12-8-21(9-14(12)19-16)17(22)13-6-15(11(3)4)23-20-13/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: FYCZJEFKEDYKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• 别名: 2-isobutyl-6-[(5-isopropylisoxazol-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7041357
• LogD (pH = 7.4): 2.7042022
• Log P: 2.7042031
• 摩尔折射率: 87.8553 cm^3
• 极化性: 32.670036 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.95
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4